FMO DATABASE

FMODB ID: G5211

Calculation Name: 2Y7L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y7L

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1D8

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4214194.337871
FMO2-HF: Nuclear repulsion	4095461.787394
FMO2-HF: Total energy	-118732.550477
FMO2-MP2: Total energy	-119077.437523

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ARG)

Summations of interaction energy for fragment #1(A:0:ARG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-232.053	-225.307	0.7	-3.764	-3.682	-0.026

Interaction energy analysis for fragmet #1(A:0:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.948 / q_NPA : 0.976

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	THR	0	0.002	0.010	3.838	-2.517	-0.241	-0.029	-1.250	-0.998	0.002
4	A	3	ILE	0	-0.041	-0.009	6.666	1.401	1.401	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.008	-0.026	9.075	0.329	0.329	0.000	0.000	0.000	0.000
6	A	5	GLY	0	-0.033	-0.012	12.791	0.106	0.106	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.039	-0.004	11.600	0.460	0.460	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.013	-0.021	14.837	0.766	0.766	0.000	0.000	0.000	0.000
9	A	8	ASN	0	-0.056	-0.041	17.993	0.542	0.542	0.000	0.000	0.000	0.000
10	A	9	SER	0	-0.020	-0.029	20.558	0.344	0.344	0.000	0.000	0.000	0.000
11	A	10	PHE	0	-0.024	-0.018	23.570	-0.257	-0.257	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.835	-0.894	25.985	-10.661	-10.661	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.061	-0.031	28.459	0.468	0.468	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.015	-0.003	29.351	-0.344	-0.344	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.018	0.003	31.531	0.384	0.384	0.000	0.000	0.000	0.000
16	A	15	TRP	0	-0.022	-0.015	33.571	0.028	0.028	0.000	0.000	0.000	0.000
17	A	16	THR	0	-0.027	-0.023	35.395	0.163	0.163	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.813	0.897	36.798	6.992	6.992	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.013	0.004	35.768	-0.074	-0.074	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.025	0.015	37.948	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.880	-0.914	40.355	-6.672	-6.672	0.000	0.000	0.000	0.000
22	A	21	TYR	0	-0.045	-0.042	43.848	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.015	0.006	40.890	0.110	0.110	0.000	0.000	0.000	0.000
24	A	23	TYR	0	0.080	0.043	41.934	0.001	0.001	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.806	0.907	39.737	7.252	7.252	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.114	0.044	39.393	0.145	0.145	0.000	0.000	0.000	0.000
27	A	26	PRO	0	0.033	0.023	34.910	-0.142	-0.142	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.764	-0.860	34.162	-8.879	-8.879	0.000	0.000	0.000	0.000
29	A	28	THR	0	-0.096	-0.062	35.471	-0.109	-0.109	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.035	0.042	34.233	-0.098	-0.098	0.000	0.000	0.000	0.000
31	A	30	THR	0	0.028	-0.014	31.165	0.223	0.223	0.000	0.000	0.000	0.000
32	A	31	TRP	0	-0.046	-0.025	31.253	0.210	0.210	0.000	0.000	0.000	0.000
33	A	32	ASN	0	0.005	0.001	29.084	-0.531	-0.531	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.006	0.008	25.839	0.294	0.294	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.002	0.001	25.835	-0.311	-0.311	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.025	-0.009	21.097	0.141	0.141	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.125	0.069	22.418	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	37	TRP	0	-0.049	-0.029	16.114	-1.078	-1.078	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.031	-0.033	16.799	0.782	0.782	0.000	0.000	0.000	0.000
40	A	39	LEU	0	0.016	0.026	10.725	-0.889	-0.889	0.000	0.000	0.000	0.000
41	A	40	ASN	0	0.007	-0.010	12.866	0.811	0.811	0.000	0.000	0.000	0.000
42	A	41	SER	0	0.017	-0.008	11.329	-1.009	-1.009	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.059	-0.032	11.173	-0.794	-0.794	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.056	-0.050	10.582	0.245	0.245	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.045	-0.006	7.384	-1.183	-1.183	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.873	-0.927	4.437	-31.341	-31.251	-0.001	-0.004	-0.085	0.000
47	A	46	PRO	0	-0.008	-0.026	5.349	-1.591	-1.591	0.000	0.000	0.000	0.000
48	A	47	GLY	0	-0.050	-0.018	3.916	-4.746	-4.531	0.001	-0.044	-0.172	0.000
49	A	48	ASP	-1	-0.760	-0.853	2.624	-58.372	-54.374	0.726	-2.468	-2.255	-0.028
50	A	49	THR	0	-0.029	-0.017	3.755	5.359	5.526	0.003	0.002	-0.172	0.000
51	A	50	PHE	0	0.017	0.002	6.212	0.431	0.431	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.002	-0.009	9.789	0.174	0.174	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.000	0.028	13.019	0.487	0.487	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.020	-0.026	16.630	0.129	0.129	0.000	0.000	0.000	0.000
55	A	54	LEU	0	0.019	0.009	19.412	0.407	0.407	0.000	0.000	0.000	0.000
56	A	55	PRO	0	-0.006	-0.028	22.841	0.216	0.216	0.000	0.000	0.000	0.000
57	A	56	CYS	0	-0.002	0.035	25.557	0.123	0.123	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.005	0.015	25.336	0.374	0.374	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.009	0.030	26.605	-0.321	-0.321	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.877	0.930	26.140	9.140	9.140	0.000	0.000	0.000	0.000
61	A	60	PHE	0	0.052	0.013	21.098	0.176	0.176	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.132	-0.052	26.148	0.143	0.143	0.000	0.000	0.000	0.000
63	A	62	THR	0	0.055	-0.001	24.474	0.288	0.288	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.021	-0.004	26.872	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	64	GLN	0	-0.033	0.007	22.621	-0.251	-0.251	0.000	0.000	0.000	0.000
66	A	65	THR	0	0.040	0.014	19.574	0.191	0.191	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.026	-0.015	16.760	-0.240	-0.240	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.023	-0.009	17.813	0.783	0.783	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.738	-0.808	16.458	-18.016	-18.016	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.040	-0.009	14.448	0.917	0.917	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.065	-0.041	16.997	-0.546	-0.546	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.035	0.017	19.682	0.348	0.348	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.903	-0.953	21.918	-11.479	-11.479	0.000	0.000	0.000	0.000
74	A	73	GLY	0	-0.054	-0.021	23.521	0.028	0.028	0.000	0.000	0.000	0.000
75	A	74	VAL	0	-0.059	-0.021	17.822	-0.281	-0.281	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.023	-0.047	16.105	-0.234	-0.234	0.000	0.000	0.000	0.000
77	A	76	TYR	0	0.018	-0.016	14.095	-0.942	-0.942	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.009	0.000	11.680	-1.777	-1.777	0.000	0.000	0.000	0.000
79	A	78	THR	0	-0.012	0.000	11.677	1.166	1.166	0.000	0.000	0.000	0.000
80	A	79	CYS	0	-0.070	-0.013	11.113	-0.643	-0.643	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.864	-0.947	13.620	-18.782	-18.782	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.042	-0.029	15.986	0.022	0.022	0.000	0.000	0.000	0.000
83	A	82	ASN	0	-0.036	-0.017	15.643	0.090	0.090	0.000	0.000	0.000	0.000
84	A	83	ALA	0	-0.002	-0.008	19.866	0.214	0.214	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.050	0.037	23.544	-0.177	-0.177	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.801	-0.894	25.129	-11.043	-11.043	0.000	0.000	0.000	0.000
87	A	86	GLH	0	-0.047	-0.052	28.404	0.192	0.192	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.080	-0.020	25.418	0.207	0.207	0.000	0.000	0.000	0.000
89	A	88	THR	0	-0.054	-0.040	22.959	-0.148	-0.148	0.000	0.000	0.000	0.000
90	A	89	THR	0	0.001	0.002	26.088	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	90	PHE	0	-0.094	-0.029	20.034	0.229	0.229	0.000	0.000	0.000	0.000
92	A	91	SER	0	0.057	0.032	22.456	-0.087	-0.087	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.043	-0.042	17.181	-0.064	-0.064	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.014	0.025	16.035	0.346	0.346	0.000	0.000	0.000	0.000
95	A	94	SER	0	0.015	0.006	11.815	-0.076	-0.076	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.018	-0.004	5.873	-3.018	-3.018	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.016	0.000	6.919	2.579	2.579	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.021	-0.023	7.862	-4.065	-4.065	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.020	-0.021	9.476	-0.844	-0.844	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.017	0.013	11.352	1.204	1.204	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.027	-0.017	14.702	-0.380	-0.380	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.020	-0.010	17.568	0.496	0.496	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.011	0.012	15.815	-0.518	-0.518	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.024	0.011	11.479	1.264	1.264	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.027	0.007	15.793	-0.794	-0.794	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.940	0.970	15.971	12.426	12.426	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.017	-0.003	15.698	0.561	0.561	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.002	0.007	17.731	-0.506	-0.506	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.065	0.021	20.163	0.379	0.379	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.086	-0.030	22.116	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.006	-0.001	19.733	-0.259	-0.259	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.824	0.925	22.564	10.753	10.753	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.005	-0.010	20.725	-0.207	-0.207	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.014	0.022	24.839	0.347	0.347	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.020	0.005	25.338	-0.288	-0.288	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.052	-0.029	28.233	0.440	0.440	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.013	-0.008	28.657	-0.348	-0.348	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.055	-0.040	30.868	0.473	0.473	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.012	-0.008	32.516	-0.048	-0.048	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.054	0.025	35.294	0.292	0.292	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.003	-0.003	36.858	-0.074	-0.074	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.065	-0.068	36.502	0.128	0.128	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.034	-0.032	38.998	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.006	0.002	34.152	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.012	-0.026	33.083	0.116	0.116	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.019	0.023	29.490	0.027	0.027	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.692	-0.761	32.096	-8.902	-8.902	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.020	0.001	34.811	0.162	0.162	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.038	-0.004	32.431	0.157	0.157	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.714	-0.902	30.499	-9.892	-9.892	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.094	-0.027	33.491	0.169	0.169	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.781	0.876	36.030	8.519	8.519	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.044	-0.023	30.440	-0.128	-0.128	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.030	0.024	36.252	0.085	0.085	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.040	-0.019	39.649	-0.101	-0.101	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.006	0.016	41.730	0.089	0.089	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.921	0.964	38.004	7.599	7.599	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.024	-0.021	35.003	-0.086	-0.086	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.036	-0.030	30.823	0.062	0.062	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.015	0.025	27.987	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.008	-0.026	25.154	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.023	0.012	21.726	0.043	0.043	0.000	0.000	0.000	0.000
143	A	144	MET	0	0.010	0.003	19.934	0.349	0.349	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.727	-0.836	14.504	-18.538	-18.538	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.058	0.022	15.390	-0.059	-0.059	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.950	-0.970	15.883	-14.883	-14.883	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.111	-0.053	17.991	0.990	0.990	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.897	0.919	20.362	12.009	12.009	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.017	0.030	20.846	0.242	0.242	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.023	-0.033	24.246	0.011	0.011	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.042	0.045	27.749	0.214	0.214	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.085	-0.048	30.748	0.199	0.199	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.009	0.007	33.816	-0.045	-0.045	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.922	-0.958	35.807	-7.123	-7.123	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.015	-0.014	32.904	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.773	-0.871	39.200	-7.146	-7.146	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.065	0.041	41.901	-0.125	-0.125	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.003	0.001	44.149	0.082	0.082	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.048	-0.017	45.409	0.098	0.098	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.027	-0.005	47.974	0.154	0.154	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.005	0.001	49.876	-0.065	-0.065	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.107	0.045	49.747	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.032	-0.012	51.288	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.034	0.029	54.229	0.071	0.071	0.000	0.000	0.000	0.000
165	A	166	TYR	0	0.007	0.018	51.737	-0.112	-0.112	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.030	-0.013	45.885	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.019	-0.016	46.287	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.008	0.009	40.353	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.014	0.025	40.564	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.787	0.872	34.123	8.818	8.818	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.034	0.020	32.792	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.060	0.028	30.427	-0.153	-0.153	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.003	-0.018	28.188	0.044	0.044	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.062	-0.053	25.991	0.129	0.129	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.030	-0.017	27.795	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.071	-0.029	30.956	0.326	0.326	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.859	0.927	33.389	9.137	9.137	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.014	-0.004	34.912	-0.160	-0.160	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.019	0.022	36.694	0.016	0.016	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.026	-0.022	38.325	0.096	0.096	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.023	-0.003	41.901	0.049	0.049	0.000	0.000	0.000	0.000
182	A	183	PHE	0	-0.023	-0.027	43.716	0.106	0.106	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.020	-0.016	46.279	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.046	0.023	48.795	0.082	0.082	0.000	0.000	0.000	0.000
185	A	186	PRO	0	-0.007	0.017	52.516	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.013	0.004	54.501	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	188	CYS	0	0.032	0.041	55.625	0.033	0.033	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.930	-0.965	57.795	-5.273	-5.273	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.084	-0.059	58.467	-0.098	-0.098	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.044	0.030	57.769	0.036	0.036	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.066	-0.074	54.694	0.032	0.032	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.007	-0.014	59.310	0.012	0.012	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.003	-0.014	59.268	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.025	0.015	57.491	0.027	0.027	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.011	0.008	55.801	-0.055	-0.055	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.041	0.010	49.644	0.008	0.008	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.003	-0.003	49.823	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	199	PHE	0	0.000	-0.007	44.701	0.068	0.068	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.019	-0.010	50.033	-0.073	-0.073	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.009	-0.006	47.269	0.013	0.013	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.009	-0.001	49.206	0.131	0.131	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.015	-0.035	48.962	-0.139	-0.139	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.036	0.026	46.508	0.032	0.032	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.016	0.002	44.118	-0.210	-0.210	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.047	-0.018	43.318	0.118	0.118	0.000	0.000	0.000	0.000
206	A	207	ILE	0	-0.003	0.004	43.042	-0.181	-0.181	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.778	-0.846	37.685	-8.294	-8.294	0.000	0.000	0.000	0.000
208	A	209	CYS	0	-0.091	-0.072	41.351	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.111	-0.070	38.048	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.041	-0.015	35.642	-0.312	-0.312	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.004	-0.011	38.802	0.111	0.111	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.076	-0.042	38.096	-0.142	-0.142	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.027	-0.030	42.194	0.125	0.125	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.020	0.020	45.513	-0.056	-0.056	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.032	-0.004	46.471	0.105	0.105	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.002	-0.002	45.249	-0.179	-0.179	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.859	0.922	44.975	6.957	6.957	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.030	0.017	47.125	-0.067	-0.067	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.058	-0.011	45.256	-0.092	-0.092	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.024	-0.002	39.429	0.204	0.204	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.821	-0.909	42.088	-6.946	-6.946	0.000	0.000	0.000	0.000
222	A	223	TRP	0	-0.085	-0.070	38.668	0.034	0.034	0.000	0.000	0.000	0.000
223	A	224	ASN	0	-0.071	-0.039	42.918	0.030	0.030	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.057	0.022	39.117	0.067	0.067	0.000	0.000	0.000	0.000
225	A	226	PRO	0	-0.007	-0.009	41.822	0.064	0.064	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.023	0.018	40.741	-0.196	-0.196	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.046	-0.024	41.043	-0.060	-0.060	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.012	0.000	41.959	0.132	0.132	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.799	-0.858	43.766	-6.661	-6.661	0.000	0.000	0.000	0.000
230	A	231	SER	0	-0.001	-0.012	46.560	0.007	0.007	0.000	0.000	0.000	0.000
231	A	232	PHE	0	0.016	0.002	48.659	0.083	0.083	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.019	0.000	51.984	-0.097	-0.097	0.000	0.000	0.000	0.000
233	A	234	TYR	0	0.027	0.002	47.162	0.044	0.044	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.010	0.021	53.503	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.935	0.973	45.065	6.992	6.992	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.020	0.016	51.198	0.044	0.044	0.000	0.000	0.000	0.000
237	A	239	THR	0	0.001	0.007	48.826	0.015	0.015	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.045	0.020	46.060	-0.022	-0.022	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.020	0.004	47.017	-0.079	-0.079	0.000	0.000	0.000	0.000
240	A	242	SER	0	0.011	0.011	49.733	0.052	0.052	0.000	0.000	0.000	0.000
241	A	243	ILE	0	0.056	0.034	46.013	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	244	THR	0	-0.032	-0.011	49.545	0.095	0.095	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.006	-0.017	49.192	-0.052	-0.052	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.927	-0.943	52.540	-5.327	-5.327	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.016	-0.028	53.913	-0.081	-0.081	0.000	0.000	0.000	0.000
246	A	248	GLN	0	0.007	0.002	55.997	0.052	0.052	0.000	0.000	0.000	0.000
247	A	249	ASN	0	0.016	-0.004	57.736	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	250	VAL	0	-0.030	-0.004	53.325	-0.112	-0.112	0.000	0.000	0.000	0.000
249	A	251	PRO	0	0.013	0.020	54.008	0.091	0.091	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.063	0.029	55.452	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	253	GLY	0	-0.024	-0.011	53.851	-0.047	-0.047	0.000	0.000	0.000	0.000
252	A	254	TYR	0	-0.098	-0.078	48.990	-0.119	-0.119	0.000	0.000	0.000	0.000
253	A	255	ARG	1	0.817	0.900	49.135	6.164	6.164	0.000	0.000	0.000	0.000
254	A	256	PRO	0	0.002	0.003	48.992	-0.167	-0.167	0.000	0.000	0.000	0.000
255	A	257	PHE	0	-0.008	-0.007	42.627	0.024	0.024	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.004	-0.021	45.758	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.740	-0.858	40.382	-7.729	-7.729	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.033	0.007	41.497	0.015	0.015	0.000	0.000	0.000	0.000
259	A	261	TYR	0	0.025	0.008	33.495	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.045	-0.011	39.108	0.229	0.229	0.000	0.000	0.000	0.000
261	A	263	SER	0	0.024	0.012	38.875	-0.327	-0.327	0.000	0.000	0.000	0.000
262	A	264	ALA	0	-0.001	-0.013	39.517	0.237	0.237	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.969	-0.980	39.923	-7.290	-7.290	0.000	0.000	0.000	0.000
264	A	266	ASN	0	-0.009	-0.009	40.496	-0.264	-0.264	0.000	0.000	0.000	0.000
265	A	267	ILE	0	0.033	0.026	34.828	0.151	0.151	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.876	-0.942	37.940	-8.193	-8.193	0.000	0.000	0.000	0.000
267	A	269	LYS	1	0.894	0.943	40.496	6.700	6.700	0.000	0.000	0.000	0.000
268	A	270	TYR	0	0.016	0.006	42.114	0.064	0.064	0.000	0.000	0.000	0.000
269	A	271	THR	0	0.006	-0.005	45.662	0.014	0.014	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.026	0.016	45.477	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	273	THR	0	-0.013	-0.017	49.644	0.065	0.065	0.000	0.000	0.000	0.000
272	A	274	TYR	0	0.025	-0.009	46.660	-0.046	-0.046	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.018	-0.016	53.099	0.104	0.104	0.000	0.000	0.000	0.000
274	A	276	ASN	0	-0.058	-0.048	54.858	0.051	0.051	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.851	-0.914	56.168	-5.086	-5.086	0.000	0.000	0.000	0.000
276	A	278	TYR	0	0.004	-0.022	57.414	-0.101	-0.101	0.000	0.000	0.000	0.000
277	A	279	THR	0	0.051	0.041	59.428	0.116	0.116	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.901	-0.953	61.406	-5.018	-5.018	0.000	0.000	0.000	0.000
279	A	282	ASN	0	-0.098	-0.059	64.078	0.081	0.081	0.000	0.000	0.000	0.000
280	A	283	GLY	0	0.026	0.029	65.866	0.040	0.040	0.000	0.000	0.000	0.000
281	A	284	ASN	0	-0.066	-0.030	66.879	0.042	0.042	0.000	0.000	0.000	0.000
282	A	285	THR	0	-0.005	-0.018	63.248	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	286	VAL	0	-0.039	-0.003	61.486	0.078	0.078	0.000	0.000	0.000	0.000
284	A	287	VAL	0	0.009	-0.011	61.326	-0.073	-0.073	0.000	0.000	0.000	0.000
285	A	288	ASP	-1	-0.916	-0.965	58.791	-5.277	-5.277	0.000	0.000	0.000	0.000
286	A	289	PRO	0	0.024	0.031	57.204	-0.111	-0.111	0.000	0.000	0.000	0.000
287	A	290	PHE	0	0.003	0.009	51.182	0.032	0.032	0.000	0.000	0.000	0.000
288	A	291	THR	0	-0.018	-0.018	53.021	-0.084	-0.084	0.000	0.000	0.000	0.000
289	A	292	LEU	0	-0.011	0.016	48.561	0.030	0.030	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.037	-0.030	47.855	0.005	0.005	0.000	0.000	0.000	0.000
291	A	294	TRP	0	-0.036	-0.011	43.315	-0.042	-0.042	0.000	0.000	0.000	0.000
292	A	295	TRP	0	0.010	-0.023	43.379	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.026	0.022	39.272	-0.071	-0.071	0.000	0.000	0.000	0.000
294	A	297	TYR	0	-0.039	-0.002	31.899	0.219	0.219	0.000	0.000	0.000	0.000
295	A	298	LYS	1	0.926	0.954	36.261	7.483	7.483	0.000	0.000	0.000	0.000
296	A	299	ASN	0	0.017	0.000	30.651	-0.174	-0.174	0.000	0.000	0.000	0.000
297	A	300	SER	0	-0.035	-0.019	30.344	0.298	0.298	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.898	-0.941	26.719	-11.182	-11.182	0.000	0.000	0.000	0.000
299	A	302	ALA	0	-0.043	-0.028	23.032	0.275	0.275	0.000	0.000	0.000	0.000
300	A	303	ASP	-1	-0.837	-0.906	23.651	-10.882	-10.882	0.000	0.000	0.000	0.000
301	A	304	SER	0	0.017	-0.024	20.474	-0.107	-0.107	0.000	0.000	0.000	0.000
302	A	305	ASP	-1	-0.878	-0.896	23.037	-10.967	-10.967	0.000	0.000	0.000	0.000
303	A	306	GLY	0	0.087	0.010	22.114	-0.403	-0.403	0.000	0.000	0.000	0.000
304	A	307	ASP	-1	-0.936	-0.947	22.619	-10.778	-10.778	0.000	0.000	0.000	0.000
305	A	308	VAL	0	-0.027	-0.019	18.951	-0.494	-0.494	0.000	0.000	0.000	0.000
306	A	309	ILE	0	-0.029	-0.012	20.547	0.631	0.631	0.000	0.000	0.000	0.000
307	A	310	VAL	0	0.037	0.007	20.129	-0.759	-0.759	0.000	0.000	0.000	0.000
308	A	311	VAL	0	-0.024	-0.011	19.155	0.301	0.301	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ARG)